ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C22H17Cl2FN2O3 — CID 66640407

IUPACethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2Cl)CCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C22H17Cl2FN2O3/c1-2-30-22(29)17-11-27(21(28)15-5-3-12(23)9-18(15)24)8-7-14-16-10-13(25)4-6-19(16)26-20(14)17/h3-6,9-11,26H,2,7-8H2,1H3
InChIKeyOPYGEYAXOQHYIN-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.22
Rot. Bonds3

About ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640407) has the molecular formula C22H17Cl2FN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640407
Molecular FormulaC22H17Cl2FN2O3
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Nameethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2Cl)CCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C22H17Cl2FN2O3/c1-2-30-22(29)17-11-27(21(28)15-5-3-12(23)9-18(15)24)8-7-14-16-10-13(25)4-6-19(16)26-20(14)17/h3-6,9-11,26H,2,7-8H2,1H3
InChIKeyOPYGEYAXOQHYIN-UHFFFAOYSA-N
XLogP5.22
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
propyl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640787
ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640279
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640884
ethyl 3-(3,5-difluorobenzoyl)-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640532
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640476
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640407) is ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2Cl)CCc2c1[nH]c1ccc(F)cc21.
What is the InChIKey of ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is OPYGEYAXOQHYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3/c1-2-30-22(29)17-11-27(21(28)15-5-3-12(23)9-18(15)24)8-7-14-16-10-13(25)4-6-19(16)26-20(14)17/h3-6,9-11,26H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).